69883959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 6 6 6 7 7 8 8 10 10 11 12 13 13 14 14 15 15 16 9 5 9 20 12 15 5 6 10 7 9 17 18 8 19 11 12 11 21 22 13 14 23 16 24 16 25 26 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 5.0879 2.75 -2.6997 2.114 1.6626 3.6094 0.3219 -0.5914 3.9576 1.2177 -0.1476 -2.0114 -2.5868 -3.9566 -4.0289 -4.6988 4.0132 3.9965 0.0035 2.6652 1.5561 -0.8627 -2.0055 -4.4454 -4.562 -5.7677 1.0323 1.275 -0.7144 -0.8491 0.4341 -0.8678 0.755 -0.271 0.5845 -1.8701 -1.5723 0.0049 0.9436 1.1577 -0.4791 0.4368 -1.1163 -1.5316 1.7644 2.2578 -2.8733 -2.3684 1.501 1.8841 -1.0667 0.587 -0.2737 -0.3089 -0.8795 0.1978 -0.1004 0.188 -0.1633 0.0868 -0.1576 0.4466 0.3892 0.0351 0.8763 0.7722 -0.9519 -0.1568 1.1728 -0.5893 -0.4032 -0.5397 0.6806 0.5874 1.6038 1.4146 -1.692 -0.2551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042A583700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.1321 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18337106770020271898 11401426 45 18412539929343453328 11471102 20 18334293150135395782 11543360 7 16917065607231022716 11796584 16 15554175783026770476 12236239 1 18272087176277439389 12346645 44 18411702058427822707 12644460 14 17894907396023379146 13380535 76 18335422382884521978 13583140 156 15936403489583142881 13760787 19 18201998820354983679 13760787 5 18260264123095744302 14897335 6 18409166632012039098 15196674 1 18410012113245409651 15375358 24 17240202114642114025 15536298 74 18271246028064755270 15775835 57 18342178851724571761 16945 1 18186802439761051530 17834072 33 18201716271114073197 18186145 218 18335139773888453342 19026448 4 15430034331718390090 19422 9 18201999889448568351 200 152 18341888606793842887 20279233 1 16588027892280838867 20300324 65 17918274272828933161 204376 136 18040438814746533170 20645477 70 18188484675139895794 21267235 1 18341901774989765399 21499 59 18334857229401744663 21524375 3 18408603686295556282 22094290 60 15913332381558135585 22854114 59 18040718060645532693 231179 274 17531239552395431710 23402539 116 18131066043480767620 23402655 69 18341891862067972861 23557571 272 16128384761323553537 23559900 14 16702301239731108878 25 1 18334857220964667514 296302 2 18187083953328988815 34797466 226 16486693674944538456 4047638 21 18186804673407633578 449060 62 18408040702188014522 474 4 18333734645162103816 4990 188 17846224340975634430 5104073 3 18408603660330483691 57096353 35 18272362092665029151 633830 44 18410863126687210878 69090 78 18411697703431464630 77492 1 18272927185844190483 9981440 41 17405974632411846352 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 313.44 9.28 1.49 0.83 0.22 0.34 0 -2.87 -0.91 -0.63 0.16 0.57 0.01 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 700.284 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 167.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 10 -0.15 11 -0.15 12 0.31 13 -0.15 14 -0.15 15 0.16 16 -0.15 19 0.15 2 -0.55 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.62 4 -0.14 5 0.12 6 0.2 7 -0.15 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 5 2 4 5 6 9 rings 6 3 12 13 14 15 16 rings 6 4 5 7 8 10 11 rings 16 0 0 0 0 0 0 0 1 3